B04

Project B04 investigates the electronic structure of FeN4 units in mononuclear and dinuclear complexes with wavefunction methods, specifically focusing on the magnetic coupling as a small perturbation of the FeN4 sites. We use a decomposition technique to analyze ferromagnetic and antiferromagnetic contributions, investigating how bridge nature and ligand environment influence coupling strength. The project furthermore explores the reactivity of FeN4 sites and develops computational strategies to evaluate uncertainties associated with DFT for the prediction of reaction steps.